N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide

• ChemBase编号: 4950
• 分子式: C20H36N6O3S
• 平均质量: 440.60324
• 单一同位素质量: 440.25696004
• SMILES: C(=O)([C@H](CCCNC(N)N)NC(=O)[C@H](C(C)C)NC(=O)CCC(C)C)c1sccn1
• Canonical SMILES: CC(CCC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nccs1)CCCNC(N)N)C(C)C)C
• InChI: InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
• InChIKey: ZXELQWLUDMEUHS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
• IUPAC传统名: N-[(1S)-1-{[(2S)-5-[(diaminomethyl)amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl}-2-methylpropyl]-4-methylpentanamide
• 别名: 4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE

登记号

• PubChem SID: 99443770; 160968382
• PubChem CID: 6857702

理论计算性质

JChem

• Acid pKa: 12.07888
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.15849075
• LogD (pH = 7.4): 1.1790789
• Log P: 1.2333671
• 摩尔折射率: 116.7386 cm^3
• 极化性: 46.51651 Å^3
• 极化表面积: 152.23 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.27
• LOG S: -4.25
• 溶解度: 2.48e-02 g/l

详细说明

DrugBank - DB07299

Drug information: experimental